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PUBCHEM-ZINC05685615

 MMsINC code: MMs03347293
Type: Neutral
Formula: C15H21N3O5
SMILES:   O1CCOCCOc2c(OCC1)cc(cc2)/C(=N/NC(=O)N)/C
InChI:   InChI=1/C15H21N3O5/c1-11(17-18-15(16)19)12-2-3-13-14(10-12)23-9-7-21-5-4-20-6-8-22-13/h2-3,10H,4-9H2,1H3,(H3,16,18,19)/b17-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -2.5585  SlogP: 0.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419766  Sterimol/B1: 2.21591  Sterimol/B2: 2.9367  Sterimol/B3: 3.22856
  Sterimol/B4: 7.68204  Sterimol/L: 16.3382 
 
 Surface and Volume Properties
  Accessible surface: 552.798  Positive charged surface: 410.985  Negative charged surface: 141.813  Volume: 297.5
  Hydrophobic surface: 385.649  Hydrophilic surface: 167.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.